MSroi code

We present the MSroi software in an attempt to provide a one-for-all solution in the compression and pre-processing of mass spectrometry datasets. MSroi allows the analysis of a variety of mass spectrometry datasets obtained using different acquisition approaches such as direct infusion, hyphenated to a separation technique or imaging. In all these cases, MSroi produces a highly compressed data table containing the measured intensities for relevant mass to charge values at each considered retention time or pixel. This output can be used as input for the feature detection step in, for instance, the ROIMCR approach or used independently for subsequent multivariate chemometric analysis.

The MSroi app presented in this work has been implemented with MATLAB R2020a and tested in different MATLAB versions (from MATLAB R2015a) and operating systems. In addition to the MSroi app, functions from the MATLAB Bioinformatics Toolbox are required to perform the import of netCDF and mzXML files. The import procedure of the imaging data is based on the routines of the MSiReader software. The direct import of MSI data is facilitated by adding the “imzML converter” to the working folder.